Abstract

The research thirst of our group is mainly focussed in different aspects of computational materials science. Computational materials modeling expertise of our group is diversified into metals, semiconductors, superconductors, two-dimensional materials, bio-materials for different applications like catalysis, solar cell, battery research. The electronic structure calculations throughout our projects are based on density functional theory. We focus on six major project areas, which belong to the core activities of our research group.
1. Hydrogen storage
The understanding of H2 dissociation on metal surfaces is a key point toward the design of suitable hydrogen storage medium. We will investigate the interaction of a H2 molecule with different surfaces, which will enable us to design of catalysts that fasten the H-sorption reactions in hydrogen storage materials. We have also chosen two-dimensional systems like pristine and hydrogenated Silicene and functionalize them in order to enhance the volumetric and gravimetric hydrogen storage capacity.
2. Solar fuel production
A promising sustainable solution for solar energy harvesting and utilization is the synthesis of solar fuels. The aim is to design artificial systems that combine water, CO2 and sunlight-energy to produce O2 and chemical-energy with aid of photoelectrocatalyst. We plan to employ theory to advance our fundamental understanding of the relevant reactions as well as to perform atomistic simulations to design suitable photoelectrocatalysts.
3. Molecular electronics.
Molecular electronics is a rapidly developing research field at the interface of physics, chemistry, and engineering, in which electron transport through molecules is investigated. The project involves design and ab initio simulations of molecular structures, metal and semiconductor surfaces and molecular adsorption applied to molecular electronics, biological- and nano-sensors and synthesis of novel materials.
4. Transition Metal Dichalcogenides
Owing to the versatile chemistry of Transition Metal Dichalcogenides (TMDC) offer, one can certainly investigate these materials in fundamental and technological fields. Moreover, changes in interlayer coupling, quantum confinement degree and symmetry elements are the major leading factor for the dramatic demarcation of single layered TMDC with their bulk structures and these effects are more prominent specially for the semiconducting TMDCs.
5. Solar Cell
In recent days, the nanostructure based multijunction solar cells are going to be very promising due to their high absorbing capabilities for a wide range of the solar spectrum which in turn increases solar cell's efficiency significantly. So, our attempt will be such that we have the multi junction solar system capable of absorbing most part of the solar spectrum.
6. Inorganic and Organic batteries
The current technologies of Li-ion batteries are mainly relying on inorganic materials obtained from limited mineral resources. Organic matter-based battery materials, on the other hand, can be produced from biomass and are expected to have a significantly lower CO2 footprint from raw material extraction and material processing. To assist theoretical interpretations of experimental data and to enable assignment of spectroscopic data, vibrational and electronic transitions will be calculated. It is important to emphasis that our activity is part of a larger effort toward the design of novel organic batteries involving experimental groups at Uppsala University.